Molecule card · MolClass #22353

3988

3988: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22353
InChIKey: HLJNQNGMNQDNIZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)NS(=O)(=O)CCc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C21H22N4O4S2/c22-21(23)17-4-3-5-18(14-17)25-30(26,27)13-12-15-8-10-16(11-9-15)19-6-1-2-7-20(19)31(24,28)29/h1-11,14,25H,12-13H2,(H3,22,23)(H2,24,28,29)
Stored Murcko scaffold: S(Nc1ccccc1)CCc2ccc(cc2)-c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2506#20947
2593#21025

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.074; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3988